4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile

C20H18BrN5 — CID 69489049

IUPAC4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1ccc(Nc2ncc(Br)c(Nc3ccc(C#N)cc3)n2)c(C)c1C
InChIInChI=1S/C20H18BrN5/c1-12-4-9-18(14(3)13(12)2)25-20-23-11-17(21)19(26-20)24-16-7-5-15(10-22)6-8-16/h4-9,11H,1-3H3,(H2,23,24,25,26)
InChIKeyOZDQBFVASILSEV-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.52
Rot. Bonds4

About 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile

4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 69489049) has the molecular formula C20H18BrN5 and a molecular weight of 408.30 g/mol. Its IUPAC name is 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID69489049
Molecular FormulaC20H18BrN5
Molecular Weight408.30 g/mol
Exact Mass407.07
IUPAC Name4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1ccc(Nc2ncc(Br)c(Nc3ccc(C#N)cc3)n2)c(C)c1C
InChIInChI=1S/C20H18BrN5/c1-12-4-9-18(14(3)13(12)2)25-20-23-11-17(21)19(26-20)24-16-7-5-15(10-22)6-8-16/h4-9,11H,1-3H3,(H2,23,24,25,26)
InChIKeyOZDQBFVASILSEV-UHFFFAOYSA-N
XLogP5.52
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile (CID 69489049) is 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile is Cc1ccc(Nc2ncc(Br)c(Nc3ccc(C#N)cc3)n2)c(C)c1C.
What is the InChIKey of 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is OZDQBFVASILSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5/c1-12-4-9-18(14(3)13(12)2)25-20-23-11-17(21)19(26-20)24-16-7-5-15(10-22)6-8-16/h4-9,11H,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile?
4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 408.30 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 69489049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).